4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one

C6H11N3O2 — CID 107410749

IUPAC4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(CO)n1cn[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-6(2,3-10)9-4-7-8-5(9)11/h4,10H,3H2,1-2H3,(H,8,11)
InChIKeyJBROMVDEXXTTPP-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.70
Rot. Bonds2

About 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one

4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410749) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410749
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(CO)n1cn[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-6(2,3-10)9-4-7-8-5(9)11/h4,10H,3H2,1-2H3,(H,8,11)
InChIKeyJBROMVDEXXTTPP-UHFFFAOYSA-N
XLogP-0.70
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 107410747
4-(1-hydroxy-3-methoxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 106187138
4-(1-hydroxybutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410748
4-(2-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410751
4-(1-hydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410754
4-[3-(hydroxymethyl)pentan-3-yl]-1H-1,2,4-triazol-5-one
CID 107410762
4-(1-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410771
4-(3-hydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 107410775
4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410786
4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one
CID 107410787
4-(2,3-dihydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 107410796
4-[(2R)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one
CID 107410797

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one (CID 107410749) is 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one is CC(C)(CO)n1cn[nH]c1=O.
What is the InChIKey of 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is JBROMVDEXXTTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-6(2,3-10)9-4-7-8-5(9)11/h4,10H,3H2,1-2H3,(H,8,11).
What are the key properties of 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one?
4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 157.17 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).